%nprocshared=12
%mem=20GB
#p b3lyp genecp scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 int=grid=ultrafine scf=xqc

LCu1_R1OCOO_v1a_SP

0 1
 C	 4.815564000	 12.438866000	 4.991727000
 H	 5.814875000	 11.997994000	 5.034997000
 N	 4.115015000	 11.864094000	 3.805762000
 O	 4.152824000	 14.068144000	 3.392495000
 Cu	 3.288568000	 9.967275000	 3.880934000
 C	 4.889439000	 13.947311000	 4.647052000
 H	 4.405857000	 14.594322000	 5.380949000
 H	 5.908911000	 14.293536000	 4.465027000
 N	 2.375227000	 10.376540000	 2.102691000
 O	 2.011196000	 11.322942000	 0.104837000
 C	 3.782154000	 12.827255000	 3.027354000
 C	 3.030305000	 12.786070000	 1.710773000
 C	 2.483477000	 11.416575000	 1.360642000
 C	 1.496329000	 9.966985000	-0.063693000
 H	 2.040714000	 9.505176000	-0.889771000
 H	 0.437239000	 10.043348000	-0.315865000
 C	 1.747389000	 9.288158000	 1.307907000
 H	 0.803934000	 9.026119000	 1.793656000
 C	 3.495946000	 8.503913000	 5.006597000
 C	 3.731028000	 7.504742000	 5.726227000
 C	 4.068648000	 6.410060000	 6.462537000
 C	 5.162485000	 5.539888000	 6.028937000
 C	 3.332190000	 6.109625000	 7.737868000
 O	 2.191637000	 6.889822000	 7.930866000
 H	 4.029265000	 6.283208000	 8.579368000
 H	 3.065732000	 5.040911000	 7.746056000
 O	 3.262114000	 7.743999000	 9.782920000
 C	 2.205073000	 7.750576000	 9.116460000
 O	 1.132693000	 8.346202000	 9.260308000
 C	 5.662676000	 4.521155000	 6.871414000
 C	 7.258247000	 3.872604000	 5.172620000
 C	 6.702558000	 3.701159000	 6.445144000
 C	 5.739759000	 5.703870000	 4.748870000
 C	 6.772613000	 4.876211000	 4.326332000
 H	 5.357332000	 6.475405000	 4.089444000
 H	 5.252753000	 4.378287000	 7.864928000
 H	 7.082184000	 2.927291000	 7.105882000
 H	 8.066988000	 3.226534000	 4.842337000
 H	 7.199726000	 5.010762000	 3.336713000
 C	 4.046773000	 12.063900000	 6.241771000
 C	 4.544440000	 11.075321000	 7.098248000
 C	 2.763809000	 12.581652000	 6.467925000
 C	 3.764450000	 10.586971000	 8.148697000
 H	 5.530933000	 10.656209000	 6.913313000
 C	 1.988776000	 12.106381000	 7.526952000
 H	 2.358018000	 13.339106000	 5.800131000
 C	 2.481304000	 11.097614000	 8.361126000
 H	 4.124085000	 9.778824000	 8.778417000
 H	 0.990878000	 12.507280000	 7.686769000
 H	 1.862724000	 10.667059000	 9.141394000
 C	 2.653212000	 8.072410000	 1.292358000
 C	 2.269892000	 6.899441000	 1.951092000
 C	 3.921019000	 8.139104000	 0.696930000
 C	 3.134624000	 5.803078000	 2.007590000
 H	 1.297357000	 6.849345000	 2.434302000
 C	 4.785339000	 7.044912000	 0.749716000
 H	 4.239811000	 9.052589000	 0.199744000
 C	 4.392877000	 5.873047000	 1.405374000
 H	 2.829205000	 4.900781000	 2.530151000
 H	 5.765202000	 7.107300000	 0.283740000
 H	 5.067304000	 5.022461000	 1.452587000
 C	 1.820903000	 13.757887000	 1.797149000
 H	 1.143928000	 13.465001000	 2.606533000
 H	 2.174018000	 14.774665000	 1.983205000
 H	 1.269933000	 13.743055000	 0.853278000
 C	 4.006099000	 13.246714000	 0.595270000
 H	 4.846030000	 12.550369000	 0.499275000
 H	 3.481050000	 13.298954000	-0.360792000
 H	 4.396598000	 14.237949000	 0.837367000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

